4-[(Z)-4-methoxybut-3-enyl]-2-methylcyclohexa-2,4-dien-1-amine

C12H19NO — CID 89073727

IUPAC4-[(Z)-4-methoxybut-3-enyl]-2-methylcyclohexa-2,4-dien-1-amine
SMILESCO/C=C\CCC1=CCC(N)C(C)=C1
InChIInChI=1S/C12H19NO/c1-10-9-11(6-7-12(10)13)5-3-4-8-14-2/h4,6,8-9,12H,3,5,7,13H2,1-2H3/b8-4-
InChIKeyVSAOUDVNZKBTLD-YWEYNIOJSA-N
MW193.29 g/mol
LogP2.53
Rot. Bonds4

About 4-[(Z)-4-methoxybut-3-enyl]-2-methylcyclohexa-2,4-dien-1-amine

4-[(Z)-4-methoxybut-3-enyl]-2-methylcyclohexa-2,4-dien-1-amine (PubChem CID 89073727) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 4-[(Z)-4-methoxybut-3-enyl]-2-methylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name4-[(Z)-4-methoxybut-3-enyl]-2-methylcyclohexa-2,4-dien-1-amine
PubChem CID89073727
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name4-[(Z)-4-methoxybut-3-enyl]-2-methylcyclohexa-2,4-dien-1-amine
SMILESCO/C=C\CCC1=CCC(N)C(C)=C1
InChIInChI=1S/C12H19NO/c1-10-9-11(6-7-12(10)13)5-3-4-8-14-2/h4,6,8-9,12H,3,5,7,13H2,1-2H3/b8-4-
InChIKeyVSAOUDVNZKBTLD-YWEYNIOJSA-N
XLogP2.53
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-4-methoxybut-3-enyl]-2-methylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 4-[(Z)-4-methoxybut-3-enyl]-2-methylcyclohexa-2,4-dien-1-amine (CID 89073727) is 4-[(Z)-4-methoxybut-3-enyl]-2-methylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 4-[(Z)-4-methoxybut-3-enyl]-2-methylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 4-[(Z)-4-methoxybut-3-enyl]-2-methylcyclohexa-2,4-dien-1-amine is CO/C=C\CCC1=CCC(N)C(C)=C1.
What is the InChIKey of 4-[(Z)-4-methoxybut-3-enyl]-2-methylcyclohexa-2,4-dien-1-amine?
The InChIKey is VSAOUDVNZKBTLD-YWEYNIOJSA-N. The full InChI is InChI=1S/C12H19NO/c1-10-9-11(6-7-12(10)13)5-3-4-8-14-2/h4,6,8-9,12H,3,5,7,13H2,1-2H3/b8-4-.
What are the key properties of 4-[(Z)-4-methoxybut-3-enyl]-2-methylcyclohexa-2,4-dien-1-amine?
4-[(Z)-4-methoxybut-3-enyl]-2-methylcyclohexa-2,4-dien-1-amine has a molecular weight of 193.29 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-4-methoxybut-3-enyl]-2-methylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 89073727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).